<div dir="ltr">Hello,<div>When I run CUTOFF values 50 Ry thru 1000 Ry with 2 2 2 multiple unit cells, I only get to an error in total energy of 10^-6. I was wondering if I should be going over 1000 Ry for my cutoff value or if there was a way to get these numbers to converge to 10^-8 faster or if I should not be aiming for an error in total energy of 10^-8. I have NGRIDS set to 4 and the rel_cutoff set to 80 Ry. I have included my energy force input and my template for the CUTOFFs.</div><div><br></div><div><table border="0" cellpadding="0" cellspacing="0" width="684" style="border-collapse:
collapse;width:513pt">
<colgroup><col width="77" style="mso-width-source:userset;mso-width-alt:2816;width:58pt">
<col width="112" style="mso-width-source:userset;mso-width-alt:4096;width:84pt">
<col width="123" style="mso-width-source:userset;mso-width-alt:4498;width:92pt">
<col width="87" style="mso-width-source:userset;mso-width-alt:3181;width:65pt">
<col width="91" style="mso-width-source:userset;mso-width-alt:3328;width:68pt">
<col width="96" style="mso-width-source:userset;mso-width-alt:3510;width:72pt">
<col width="98" style="mso-width-source:userset;mso-width-alt:3584;width:74pt">
</colgroup><tbody><tr height="20" style="height:15.0pt">
<td height="20" width="77" style="height:15.0pt;width:58pt">Cutoff (Ry)</td>
<td width="112" style="width:84pt">Total Energy (Ha)</td>
<td width="123" style="width:92pt">Error in total energy</td>
<td width="87" style="width:65pt">NG on grid 1</td>
<td width="91" style="width:68pt">NG on grid 2</td>
<td width="96" style="width:72pt">NG on grid 3 </td>
<td width="98" style="width:74pt"> NG on
grid 4</td>
</tr>
<tr height="20" style="height:15.0pt">
<td height="20" align="right" style="height:15.0pt"><a name="RANGE!A26:G45">50</a></td>
<td align="right">-1906.333709</td>
<td></td>
<td align="right">2246008</td>
<td align="right">651336</td>
<td align="right">281600</td>
<td align="right">256</td>
</tr>
<tr height="20" style="height:15.0pt">
<td height="20" align="right" style="height:15.0pt">100</td>
<td align="right">-1871.31256</td>
<td class="xl65" align="right">-3.50211E+01</td>
<td align="right">1812984</td>
<td align="right">658064</td>
<td align="right">632424</td>
<td align="right">75728</td>
</tr>
<tr height="20" style="height:15.0pt">
<td height="20" align="right" style="height:15.0pt">150</td>
<td align="right">-1871.687863</td>
<td class="xl65" align="right">3.75303E-01</td>
<td align="right">1615752</td>
<td align="right">630256</td>
<td align="right">651336</td>
<td align="right">281856</td>
</tr>
<tr height="20" style="height:15.0pt">
<td height="20" align="right" style="height:15.0pt">200</td>
<td align="right">-1871.412424</td>
<td class="xl65" align="right">-2.75439E-01</td>
<td align="right">1483560</td>
<td align="right">569088</td>
<td align="right">701752</td>
<td align="right">424800</td>
</tr>
<tr height="20" style="height:15.0pt">
<td height="20" align="right" style="height:15.0pt">250</td>
<td align="right">-1871.373552</td>
<td class="xl65" align="right">-3.88722E-02</td>
<td align="right">1321256</td>
<td align="right">611712</td>
<td align="right">597288</td>
<td align="right">648944</td>
</tr>
<tr height="20" style="height:15.0pt">
<td height="20" align="right" style="height:15.0pt">300</td>
<td align="right">-1871.356654</td>
<td class="xl65" align="right">-1.68978E-02</td>
<td align="right">1194616</td>
<td align="right">618368</td>
<td align="right">658064</td>
<td align="right">708152</td>
</tr>
<tr height="20" style="height:15.0pt">
<td height="20" align="right" style="height:15.0pt">350</td>
<td align="right">-1871.331166</td>
<td class="xl65" align="right">-2.54886E-02</td>
<td align="right">1170944</td>
<td align="right">592840</td>
<td align="right">662048</td>
<td align="right">753368</td>
</tr>
<tr height="20" style="height:15.0pt">
<td height="20" align="right" style="height:15.0pt">400</td>
<td align="right">-1871.329314</td>
<td class="xl65" align="right">-1.85195E-03</td>
<td align="right">1054984</td>
<td align="right">582048</td>
<td align="right">685392</td>
<td align="right">856776</td>
</tr>
<tr height="20" style="height:15.0pt">
<td height="20" align="right" style="height:15.0pt">450</td>
<td align="right">-1871.325794</td>
<td class="xl65" align="right">-3.52003E-03</td>
<td align="right">1040216</td>
<td align="right">575536</td>
<td align="right">630256</td>
<td align="right">933192</td>
</tr>
<tr height="20" style="height:15.0pt">
<td height="20" align="right" style="height:15.0pt">500</td>
<td align="right">-1871.32386</td>
<td class="xl65" align="right">-1.93379E-03</td>
<td align="right">977544</td>
<td align="right">628352</td>
<td align="right">533744</td>
<td align="right">1039560</td>
</tr>
<tr height="20" style="height:15.0pt">
<td height="20" align="right" style="height:15.0pt">550</td>
<td align="right">-1871.324599</td>
<td class="xl65" align="right">7.39562E-04</td>
<td align="right">904312</td>
<td align="right">615680</td>
<td align="right">581280</td>
<td align="right">1077928</td>
</tr>
<tr height="20" style="height:15.0pt">
<td height="20" align="right" style="height:15.0pt">600</td>
<td align="right">-1871.325112</td>
<td class="xl65" align="right">5.13015E-04</td>
<td align="right">886376</td>
<td align="right">597184</td>
<td align="right">569088</td>
<td align="right">1126552</td>
</tr>
<tr height="20" style="height:15.0pt">
<td height="20" align="right" style="height:15.0pt">650</td>
<td align="right">-1871.323706</td>
<td class="xl65" align="right">-1.40615E-03</td>
<td align="right">811096</td>
<td align="right">557600</td>
<td align="right">619424</td>
<td align="right">1191080</td>
</tr>
<tr height="20" style="height:15.0pt">
<td height="20" align="right" style="height:15.0pt">700</td>
<td align="right">-1871.322523</td>
<td class="xl65" align="right">-1.18320E-03</td>
<td align="right">775984</td>
<td align="right">568344</td>
<td align="right">588640</td>
<td align="right">1246232</td>
</tr>
<tr height="20" style="height:15.0pt">
<td height="20" align="right" style="height:15.0pt">750</td>
<td align="right">-1871.322898</td>
<td class="xl65" align="right">3.75079E-04</td>
<td align="right">755184</td>
<td align="right">566072</td>
<td align="right">611712</td>
<td align="right">1246232</td>
</tr>
<tr height="20" style="height:15.0pt">
<td height="20" align="right" style="height:15.0pt">800</td>
<td align="right">-1871.323039</td>
<td class="xl65" align="right">1.41042E-04</td>
<td align="right">755184</td>
<td align="right">495800</td>
<td align="right">675680</td>
<td align="right">1252536</td>
</tr>
<tr height="20" style="height:15.0pt">
<td height="20" align="right" style="height:15.0pt">850</td>
<td align="right">-1871.323005</td>
<td class="xl65" align="right">-3.43893E-05</td>
<td align="right">740384</td>
<td align="right">487944</td>
<td align="right">609568</td>
<td align="right">1341304</td>
</tr>
<tr height="20" style="height:15.0pt">
<td height="20" align="right" style="height:15.0pt">900</td>
<td align="right">-1871.323024</td>
<td class="xl65" align="right">1.88039E-05</td>
<td align="right">679872</td>
<td align="right">514744</td>
<td align="right">618368</td>
<td align="right">1366216</td>
</tr>
<tr height="20" style="height:15.0pt">
<td height="20" align="right" style="height:15.0pt">950</td>
<td align="right">-1871.323042</td>
<td class="xl65" align="right">1.84296E-05</td>
<td align="right">644624</td>
<td align="right">536424</td>
<td align="right">583184</td>
<td align="right">1414968</td>
</tr>
<tr height="20" style="height:15.0pt">
<td height="20" align="right" style="height:15.0pt">1000</td>
<td align="right">-1871.323038</td>
<td class="xl65" align="right">-3.86390E-06</td>
<td align="right">632560</td>
<td align="right">548488</td>
<td align="right">583184</td>
<td align="right">1414968</td>
</tr></tbody></table><br><br>Thanks,</div><div>Margaret Davis</div><div>Syracuse University</div><div><br></div></div>